data_A1AXL
# 
_chem_comp.id                                    A1AXL 
_chem_comp.name                                  "(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        188.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7H9T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AXL N1  N1  N 0 1 Y N N N N N 8.182 -11.768 -23.828 0.706  1.557  0.397  N1  A1AXL 1  
A1AXL C6  C1  C 0 1 Y N N N N N 6.588 -13.282 -24.765 -1.357 0.191  0.052  C6  A1AXL 2  
A1AXL C2  C2  C 0 1 Y N N N N N 6.081 -10.969 -23.873 0.963  -0.584 -0.155 C2  A1AXL 3  
A1AXL C4  C3  C 0 1 N N N N N N 6.499 -8.652  -22.811 3.510  -0.705 -0.196 C4  A1AXL 4  
A1AXL C5  C4  C 0 1 Y N N N N N 8.172 -10.549 -23.309 1.993  1.328  0.333  C5  A1AXL 5  
A1AXL C8  C5  C 0 1 Y N N N N N 5.277 -15.275 -24.865 -3.533 0.988  -0.560 C8  A1AXL 6  
A1AXL N2  N2  N 0 1 Y N N N N N 6.882 -12.031 -24.172 0.034  0.366  0.093  N2  A1AXL 7  
A1AXL C1  C6  C 0 1 N N N N N N 4.615 -10.906 -24.121 0.690  -2.020 -0.524 C1  A1AXL 8  
A1AXL C10 C7  C 0 1 Y N N N N N 7.081 -14.962 -26.387 -3.300 -1.118 0.560  C10 A1AXL 9  
A1AXL C11 C8  C 0 1 Y N N N N N 7.363 -13.733 -25.813 -1.930 -0.951 0.596  C11 A1AXL 10 
A1AXL C3  C9  C 0 1 Y N N N N N 6.913 -10.001 -23.309 2.182  -0.015 -0.013 C3  A1AXL 11 
A1AXL C7  C10 C 0 1 Y N N N N N 5.547 -14.049 -24.279 -2.163 1.161  -0.526 C7  A1AXL 12 
A1AXL C9  C11 C 0 1 Y N N N N N 6.041 -15.730 -25.914 -4.101 -0.150 -0.018 C9  A1AXL 13 
A1AXL O1  O1  O 0 1 N N N N N N 6.152 -8.668  -21.435 4.567  0.227  0.040  O1  A1AXL 14 
A1AXL H5  H1  H 0 1 N N N N N N 7.333 -7.950  -22.957 3.590  -1.531 0.510  H5  A1AXL 15 
A1AXL H4  H2  H 0 1 N N N N N N 5.628 -8.313  -23.391 3.583  -1.087 -1.214 H4  A1AXL 16 
A1AXL H7  H3  H 0 1 N N N N N N 9.050 -10.046 -22.931 2.775  2.050  0.516  H7  A1AXL 17 
A1AXL H9  H4  H 0 1 N N N N N N 4.461 -15.878 -24.495 -4.161 1.743  -1.010 H9  A1AXL 18 
A1AXL H1  H5  H 0 1 N N N N N N 4.430 -10.493 -25.124 0.538  -2.605 0.383  H1  A1AXL 19 
A1AXL H2  H6  H 0 1 N N N N N N 4.189 -11.918 -24.057 -0.205 -2.072 -1.144 H2  A1AXL 20 
A1AXL H3  H7  H 0 1 N N N N N N 4.143 -10.261 -23.366 1.539  -2.421 -1.077 H3  A1AXL 21 
A1AXL H11 H8  H 0 1 N N N N N N 7.681 -15.320 -27.211 -3.747 -2.006 0.982  H11 A1AXL 22 
A1AXL H12 H9  H 0 1 N N N N N N 8.182 -13.134 -26.183 -1.305 -1.707 1.046  H12 A1AXL 23 
A1AXL H8  H10 H 0 1 N N N N N N 4.950 -13.697 -23.451 -1.720 2.051  -0.950 H8  A1AXL 24 
A1AXL H10 H11 H 0 1 N N N N N N 5.826 -16.687 -26.366 -5.173 -0.283 -0.045 H10 A1AXL 25 
A1AXL H6  H12 H 0 1 N N N N N N 5.897 -7.795  -21.162 5.452  -0.149 -0.060 H6  A1AXL 26 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1AXL C1  C2  SING N N 1  
A1AXL C2  C3  DOUB Y N 2  
A1AXL C3  C4  SING N N 3  
A1AXL C4  O1  SING N N 4  
A1AXL C3  C5  SING Y N 5  
A1AXL C5  N1  DOUB Y N 6  
A1AXL N1  N2  SING Y N 7  
A1AXL N2  C6  SING N N 8  
A1AXL C6  C7  DOUB Y N 9  
A1AXL C7  C8  SING Y N 10 
A1AXL C8  C9  DOUB Y N 11 
A1AXL C9  C10 SING Y N 12 
A1AXL C10 C11 DOUB Y N 13 
A1AXL C2  N2  SING Y N 14 
A1AXL C6  C11 SING Y N 15 
A1AXL C4  H5  SING N N 16 
A1AXL C4  H4  SING N N 17 
A1AXL C5  H7  SING N N 18 
A1AXL C8  H9  SING N N 19 
A1AXL C1  H1  SING N N 20 
A1AXL C1  H2  SING N N 21 
A1AXL C1  H3  SING N N 22 
A1AXL C10 H11 SING N N 23 
A1AXL C11 H12 SING N N 24 
A1AXL C7  H8  SING N N 25 
A1AXL C9  H10 SING N N 26 
A1AXL O1  H6  SING N N 27 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1AXL SMILES           ACDLabs              12.01 "Cc1c(cnn1c1ccccc1)CO"                                                       
A1AXL InChI            InChI                1.06  "InChI=1S/C11H12N2O/c1-9-10(8-14)7-12-13(9)11-5-3-2-4-6-11/h2-7,14H,8H2,1H3" 
A1AXL InChIKey         InChI                1.06  JTNWKZVHKLAHTN-UHFFFAOYSA-N                                                  
A1AXL SMILES_CANONICAL CACTVS               3.385 "Cc1n(ncc1CO)c2ccccc2"                                                       
A1AXL SMILES           CACTVS               3.385 "Cc1n(ncc1CO)c2ccccc2"                                                       
A1AXL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1c2ccccc2)CO"                                                       
A1AXL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1c2ccccc2)CO"                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AXL "SYSTEMATIC NAME" ACDLabs              12.01 "(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanol" 
A1AXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5-methyl-1-phenyl-pyrazol-4-yl)methanol"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXL "Create component" 2024-07-11 RCSB 
A1AXL "Initial release"  2025-03-26 RCSB 
# 
